[3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate

C27H35N3O8S — CID 59568622

IUPAC[3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccc(OS(C)(=O)=O)c3)cc2)C(N)=O)CCOCC1
InChIInChI=1S/C27H35N3O8S/c1-26(2,3)37-25(33)30-27(12-14-36-15-13-27)24(32)29-22(23(28)31)16-18-8-10-19(11-9-18)20-6-5-7-21(17-20)38-39(4,34)35/h5-11,17,22H,12-16H2,1-4H3,(H2,28,31)(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyUFMYEYREBOGNBR-QFIPXVFZSA-N
MW561.66 g/mol
LogP2.28
Rot. Bonds9

About [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate

[3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate (PubChem CID 59568622) has the molecular formula C27H35N3O8S and a molecular weight of 561.66 g/mol. Its IUPAC name is [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate
PubChem CID59568622
Molecular FormulaC27H35N3O8S
Molecular Weight561.66 g/mol
Exact Mass561.21
IUPAC Name[3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccc(OS(C)(=O)=O)c3)cc2)C(N)=O)CCOCC1
InChIInChI=1S/C27H35N3O8S/c1-26(2,3)37-25(33)30-27(12-14-36-15-13-27)24(32)29-22(23(28)31)16-18-8-10-19(11-9-18)20-6-5-7-21(17-20)38-39(4,34)35/h5-11,17,22H,12-16H2,1-4H3,(H2,28,31)(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyUFMYEYREBOGNBR-QFIPXVFZSA-N
XLogP2.28
TPSA163.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate (CID 59568622) is [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccc(OS(C)(=O)=O)c3)cc2)C(N)=O)CCOCC1.
What is the InChIKey of [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate?
The InChIKey is UFMYEYREBOGNBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N3O8S/c1-26(2,3)37-25(33)30-27(12-14-36-15-13-27)24(32)29-22(23(28)31)16-18-8-10-19(11-9-18)20-6-5-7-21(17-20)38-39(4,34)35/h5-11,17,22H,12-16H2,1-4H3,(H2,28,31)(H,29,32)(H,30,33)/t22-/m0/s1.
What are the key properties of [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate?
[3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate has a molecular weight of 561.66 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 59568622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).